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COCONUT Compound

Ethylparaben

CNP0179290.0 · C9H10O3 · View on COCONUT ↗

2D Structure

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Identifiers

NameEthylparaben
IUPAC Nameethyl 4-hydroxybenzoate
COCONUT IDCNP0179290.0
CAS120-47-8, 9001-05-2
InChIKeyNUVBSKCKDOMJSU-UHFFFAOYSA-N
InChIInChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
SMILESCCOC(=O)C1=CC=C(O)C=C1

Properties

Molecular FormulaC9H10O3
Molecular Weight166.18
Exact Mass166.06299
Log P (ALogP)1.57
TPSA46.53
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.68
NP-likeness0.03

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassShikimic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT

References (7)

  1. 10.1002/CBDV.200800273
  2. 10.1002/HLCA.201000195
  3. 10.1002/cbdv.200900234
  4. 10.1007/S10600-010-9760-9
  5. 10.1016/J.PHYTOCHEM.2008.05.012
  6. 10.1016/j.indcrop.2019.111488
  7. 10.1021/JF0258712

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.